#01Nov 5, 2026
cs.LG
On the limitations of molecular representations
Acer Blake, Fergus Imrie, Charlotte M. Deane
Molecular representations such as fingerprints and learned embeddings play a central role in cheminformatics and small-molecule machine learning. They serve as the primary input for a diverse array of tasks, including clustering, dataset splitting, and virtual screening, yet their evaluation is often limited to downstream model performance on narrow benchmark tasks. We carried out a systematic investigation of the quality of molecular representations, finding that none of the state-of-the-art molecular embedding models capture graph structure, 3D shape, or ADMET endpoint similarity better than fingerprints or physicochemical descriptors. However, classical fingerprints also revealed their own material limitations. For example, we show that depending on the representation, between 225M and $\sim$4B molecules have non-unique representations in the 10.8B Enamine REAL database, with implications for virtual screening. Our findings provide an insight into the current limitations of molecular representations, outlining future research directions for the development of more robust encodings of small molecules.
#02Nov 5, 2026
cs.AI
StepBack: Step-Level Error-Localized Resampling for Efficient Test-Time Reasoning
Yang Ouyang, Jung-Eun Kim
Self-consistency (SC) is a widely used decoding strategy for improving chain-of-thought reasoning, but it requires sampling many complete reasoning trajectories with a preset budget. Its efficient variants reduce the cost mainly by stopping full-trajectory sampling early or distributing the number of samples across questions. In this paper, we propose StepBack, a step-level error-localized resampling method for efficient test-time reasoning. Given a small set of draft trajectories, StepBack localizes likely first error positions using lightweight signals and then resamples the detected error step and its suffix, followed by majority answer voting. Empirically, StepBack matches the accuracy of SC on average across seven mathematical reasoning and multi-hop QA benchmarks, while reducing token usage by up to 41.26%. In addition, by nature, StepBack can be combined with adaptive inference methods such as Adaptive Consistency, further improving their inference-time efficiency.
#03Nov 5, 2026
cs.RO
Failure Prediction and Classification in Vision-Language-Action Models Via Calibrated Latent Probing
Michal P. Podolinsky, Yunhao Yang, Daniel Little and 6 more
Vision-Language-Action models (VLAs) enable general-purpose embodied intelligence, but their performance is brittle under distribution shift, where unanticipated failures can damage equipment or endanger people. Deploying VLAs in real-world systems therefore requires a runtime monitor that is timely, calibrated, and informative while being efficient enough to run on the edge. Existing methods fail to fulfill these requirements. We present VLA-Tug, a lightweight probe over the latent layers of a VLA backbone that improves early failure detection and bounds the missed-detection and false-alarm rates, with minimal inference overhead. We show that supervising on the pre-failure segment of a trajectory increases early failure detection at matched false-positive rates by up to 30% over the strongest learned baseline. Under shift to unseen tasks, the bounds on missed-detection and false-alarm rates remain valid in up to 86% of runs, versus at most 21% for baselines. Unlike existing methods, VLA-Tug predicts the failure mode to enable corrective actions, raising top-3 accuracy on unseen tasks by up to 44% over a majority baseline. VLA-Tug enables real-time monitoring where the well-timed and informative probe supports lightweight steering that improves task success. We release a dataset of 3,180 annotated manipulation episodes to support future work on latent failure detection in VLAs at https://vla-tug.github.io.
#04Nov 5, 2026
cs.LG
Data-driven discovery of intrinsic Lie point symmetries of differential equation systems
Ilker Gurcan, Kadir Ustun, Ramazan Gokberk Cinbis
Discovering continuous symmetries directly from differential-equation data can reveal geometric structure for model reduction and scientific machine learning without symbolic determining equations or a closed-form representation of the governing system. We formulate intrinsic Lie point-symmetry discovery as an operator-theoretic problem on sampled jet-space data. Admissible generators are identified from a sampled determining operator and separated from redundant, solution-dependent, and geometrically trivial directions. The framework combines prolongation, sequential subspace restrictions, and a fixed nonlinear dictionary linear in trainable coefficients. A rank-stabilization preflight test diagnoses systems whose represented intrinsic symmetry algebra does not stabilize under dictionary refinement. On a controlled differential-equation benchmark with an analytically known 11-dimensional represented intrinsic symmetry algebra, the method recovers the complete represented generator set, reproduces its Lie-bracket structure to numerical precision, and approximates a known generator beyond the training domain. Here we show that explicit intrinsic continuous-symmetry generators can be recovered from data obtained from exact or approximate differential systems.
#05Nov 5, 2026
cs.RO
T3R: Training-Free Two-Stage Token Refinement Towards Efficient and Robust VLA Models
Mohammed Hassan, Zhenyang Chen, Zheng Wang and 5 more
Vision-Language-Action (VLA) models enable end-to-end robot control, but inference is increasingly expensive. Each decision processes hundreds of visual tokens, often across multiple cameras, leading to substantial computation while allowing irrelevant background content to distract action prediction under distribution shift. We argue that these issues stem from two complementary forms of redundancy: many visual tokens are spatially irrelevant, while attention over the remaining tokens is often misallocated. Based on this observation, we propose T3R, a Training-Free Two-Stage Token Refinement framework. In the first stage, segmentation-guided token pruning removes irrelevant visual patches to reduce computation and eliminate distracting context. In the second stage, saliency-guided attention biasing reallocates attention toward action-critical visual regions and language instructions within the retained tokens. Together, pruning produces a cleaner candidate set, while attention biasing further emphasizes the most decision-relevant evidence, yielding a better accuracy-efficiency frontier than either stage alone. On LIBERO-Spatial, T3R removes 85% of scene-camera visual tokens while essentially matching the unpruned success rate, and improves success by up to 7 percentage points under out-of-distribution object-placement perturbations. The timing comparison attributes 7.8 ms per inference call to pruning and attention-bias application. As input resolution increases, LLM-forward profiling shows up to a 3.3x speedup over the unpruned baseline. Evaluations across LIBERO, SIMPLER, and RoboTwin with three VLA backbones show the strongest accuracy-efficiency benefits in multi-camera settings. These results demonstrate that training-free token refinement is a practical approach to efficient and robust VLA inference.